5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one

C16H14N2O2S — CID 43741509

IUPAC5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NC3CCSc4ccccc43)ccc2o1
InChIInChI=1S/C16H14N2O2S/c19-16-18-13-9-10(5-6-14(13)20-16)17-12-7-8-21-15-4-2-1-3-11(12)15/h1-6,9,12,17H,7-8H2,(H,18,19)
InChIKeyHHXIYKNHISWYBC-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.77
Rot. Bonds2

About 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one

5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 43741509) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one
PubChem CID43741509
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NC3CCSc4ccccc43)ccc2o1
InChIInChI=1S/C16H14N2O2S/c19-16-18-13-9-10(5-6-14(13)20-16)17-12-7-8-21-15-4-2-1-3-11(12)15/h1-6,9,12,17H,7-8H2,(H,18,19)
InChIKeyHHXIYKNHISWYBC-UHFFFAOYSA-N
XLogP3.77
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1S,2R)-2-methylcyclohexyl]amino]-3H-1,3-benzoxazol-2-one
CID 93275329
N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43107429
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616913
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376517
5-[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-3H-1,3-benzoxazol-2-one
CID 95774430
5-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-propylpyridin-2-one
CID 60942800
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
5-(piperidin-4-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 79707132
N-(3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
CID 43534907
1-(oxan-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)methanesulfonamide
CID 154838414
(2S)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119709884

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one (CID 43741509) is 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(NC3CCSc4ccccc43)ccc2o1.
What is the InChIKey of 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is HHXIYKNHISWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-16-18-13-9-10(5-6-14(13)20-16)17-12-7-8-21-15-4-2-1-3-11(12)15/h1-6,9,12,17H,7-8H2,(H,18,19).
What are the key properties of 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one?
5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 298.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43741509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).